N-[2-(3-methoxyphenyl)ethyl]-2-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetamide

• ChemBase ID: 647841
• Molecular Formular: C17H24N6O2
• Molecular Mass: 344.41146
• Monoisotopic Mass: 344.19607404
• SMILES: n1(c(nnn1)CN1CCCC1)CC(=O)NCCc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CCNC(=O)Cn1nnnc1CN1CCCC1
• InChI: InChI=1S/C17H24N6O2/c1-25-15-6-4-5-14(11-15)7-8-18-17(24)13-23-16(19-20-21-23)12-22-9-2-3-10-22/h4-6,11H,2-3,7-10,12-13H2,1H3,(H,18,24)
• InChIKey: NIAKAKBMQMARJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3-methoxyphenyl)ethyl]-2-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetamide
• IUPAC Traditional name: N-[2-(3-methoxyphenyl)ethyl]-2-[5-(pyrrolidin-1-ylmethyl)-1,2,3,4-tetrazol-1-yl]acetamide
• Synonyms: N-[2-(3-methoxyphenyl)ethyl]-2-[5-(1-pyrrolidinylmethyl)-1H-tetrazol-1-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.052066
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.3728286
• LogD (pH = 7.4): 0.4871434
• Log P: 0.5232522
• Molar Refractivity: 107.5796 cm^3
• Polarizability: 36.105015 Å^3
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.0
• LOG S: -1.94
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 7